%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
freq 5D 7F scf=nosym empiricaldispersion=gd3

Bitartekari zentralaren dobletea base handiagoa erabiliz:

1 3
O -1.39974425 -0.86042321 -0.21914555
C -2.69166199 -0.29483148 -0.20304497
H -2.78926872 0.54390639 -0.9152165
H -3.43503482 -1.05219236 -0.4831081
H -2.96369552 0.08489446 0.7970929
Cr 0.27594047 0.02712029 0.05307796
O 2.22818204 0.93979511 0.22388226
O -0.13241635 1.70462374 -1.22439696
O 0.7824285 -1.27101043 -1.57617137
O -0.25160395 1.43602673 1.54616756
O 0.52734127 -1.77762475 1.18881251
H 2.38187431 1.43074564 1.0500904
H 3.06223346 0.49191707 0.00238678
H 0.67088801 2.12326767 -1.58054298
H -0.6964938 1.50553075 -1.99176533
H -0.16251121 -1.55005127 -1.63278314
H 1.27719268 -2.07858666 -1.34815161
H -0.68649068 2.21393973 1.15022236
H -0.79731786 1.17675409 2.30747759
H -0.41596492 -2.00160976 0.98711748
H 0.66614332 -1.89198574 2.14256172

-H -C -N -O -P -B -S -Al -Cl -F -He -Si 0
6-31+g*
****
-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd
*******************

-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd


